GENERAL INFO

Title: 000139752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 F 3 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1173.12941836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8316 -0.9807 0.6718 3.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2766 -55.8622 -55.6903 -3.7289 0.0168 0.4625

JOB |

Energies

Energy Value Units
SCF Done: -1173.12937061 Eh
Zero-point correction 0.051607 Eh
Thermal correction to Energy 0.060485 Eh
Thermal correction to Enthalpy 0.061429 Eh
Thermal correction to Gibbs Free Energy 0.016283 Eh
Sum of electronic and zero-point Energies -1173.077764 Eh
Sum of electronic and thermal Energies -1173.068886 Eh
Sum of electronic and thermal Enthalpies -1173.067942 Eh
Sum of electronic and thermal Free Energies -1173.113088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7570 0.7865 -1.1015 3.0714

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0268 -55.0533 -55.8762 3.9779 -1.3115 0.0079

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